Information card for entry 4511620

Structure parameters

• Formula: C19 H24 O9
• Calculated formula: C19 H24 O9
• SMILES: Oc1cc(C(c2c(O)cccc2)c2c(O)cccc2)cc(O)c1O.O.O.O.O
• Title of publication: Synthesis and Solid-State Self-Assembly of Polyphenols
• Authors of publication: Venkataramanan, Balasubramaniam; James, Wong Ling Guan; Vittal, Jagadese J.; Suresh, Valiyaveettil
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 553
• a: 8.3808 ± 0.0007 Å
• b: 10.8134 ± 0.0009 Å
• c: 11.15 ± 0.0009 Å
• α: 75.083 ± 0.002°
• β: 88.217 ± 0.002°
• γ: 87.818 ± 0.002°
• Cell volume: 975.47 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No